[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C12H15N5O8P- — CID 154585666

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESCC(=O)O[C@@H]1[C@H](OP(=O)([O-])O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H16N5O8P/c1-5(19)23-9-8(25-26(20,21)22)6(2-18)24-12(9)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18H,2H2,1H3,(H2,13,14,15)(H2,20,21,22)/p-1/t6-,8-,9-,12-/m1/s1
InChIKeyOXYXVBSTHBKTSP-WOUKDFQISA-M
MW388.25 g/mol
LogP-1.92
Rot. Bonds5

About [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 154585666) has the molecular formula C12H15N5O8P- and a molecular weight of 388.25 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID154585666
Molecular FormulaC12H15N5O8P-
Molecular Weight388.25 g/mol
Exact Mass388.07
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESCC(=O)O[C@@H]1[C@H](OP(=O)([O-])O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H16N5O8P/c1-5(19)23-9-8(25-26(20,21)22)6(2-18)24-12(9)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18H,2H2,1H3,(H2,13,14,15)(H2,20,21,22)/p-1/t6-,8-,9-,12-/m1/s1
InChIKeyOXYXVBSTHBKTSP-WOUKDFQISA-M
XLogP-1.92
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate with MolForge

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Related Compounds

sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 155537251
[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate
CID 102348825
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
CID 102348826

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 154585666) is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is CC(=O)O[C@@H]1[C@H](OP(=O)([O-])O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is OXYXVBSTHBKTSP-WOUKDFQISA-M. The full InChI is InChI=1S/C12H16N5O8P/c1-5(19)23-9-8(25-26(20,21)22)6(2-18)24-12(9)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18H,2H2,1H3,(H2,13,14,15)(H2,20,21,22)/p-1/t6-,8-,9-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 388.25 g/mol, XLogP of -1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 154585666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).